N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide

C20H18N4O5S — CID 147205532

IUPACN-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide
SMILESCC1OC(=O)c2cc(C#N)c(N3CC(C(=O)NS(=O)(=O)Cc4ccccc4)C3)nc21
InChIInChI=1S/C20H18N4O5S/c1-12-17-16(20(26)29-12)7-14(8-21)18(22-17)24-9-15(10-24)19(25)23-30(27,28)11-13-5-3-2-4-6-13/h2-7,12,15H,9-11H2,1H3,(H,23,25)
InChIKeyCEESUMBNQSYGSI-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.27
Rot. Bonds5

About N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide

N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide (PubChem CID 147205532) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide.

Molecular Properties

Compound NameN-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide
PubChem CID147205532
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide
SMILESCC1OC(=O)c2cc(C#N)c(N3CC(C(=O)NS(=O)(=O)Cc4ccccc4)C3)nc21
InChIInChI=1S/C20H18N4O5S/c1-12-17-16(20(26)29-12)7-14(8-21)18(22-17)24-9-15(10-24)19(25)23-30(27,28)11-13-5-3-2-4-6-13/h2-7,12,15H,9-11H2,1H3,(H,23,25)
InChIKeyCEESUMBNQSYGSI-UHFFFAOYSA-N
XLogP1.27
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide?
The IUPAC name of N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide (CID 147205532) is N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide.
What is the SMILES notation for N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide?
The canonical SMILES for N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide is CC1OC(=O)c2cc(C#N)c(N3CC(C(=O)NS(=O)(=O)Cc4ccccc4)C3)nc21.
What is the InChIKey of N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide?
The InChIKey is CEESUMBNQSYGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-12-17-16(20(26)29-12)7-14(8-21)18(22-17)24-9-15(10-24)19(25)23-30(27,28)11-13-5-3-2-4-6-13/h2-7,12,15H,9-11H2,1H3,(H,23,25).
What are the key properties of N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide?
N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-1-(3-cyano-7-methyl-5-oxo-7H-furo[3,4-b]pyridin-2-yl)azetidine-3-carboxamide is sourced from PubChem (CID 147205532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).